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Comparison of DFT Basis Sets for Organic Dyes

PUBLISHED July 20, 2022 (DOI: https://doi.org/10.54985/peeref.2207p2702048)



Kaden Shaw1 , Maia Ketteridge1 , Lan Li1
  1. Boise State University

Conference / event

Idaho Conference of Undergraduate Research, July 2022 (Virtual)

Poster summary

A comparison of 3 different basis sets in DFT and TD-DFT calculations on Squaraine and Cy5 dyes.


DFT, TD-DFT, Dye, Physics, Chemistry, Material science

Research areas

Chemistry, Nanoengineering, Material Sciences


  1. Biaggne, A., Knowlton, W. B., Yurke, B., Lee, J. & Li, L. Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations. Molecules 26, 524 (2021).
  2. Barcenas, G. et al. First-principles studies of substituent effects on squarainedyes. RSC Adv. 11, 19029–19040 (2021).
  3. Gaussian 16, Revision C.01 M.J. Frisch, et al.


  1. National Science Foundation (No. XC-1950305)

Supplemental files

No data provided

Additional information

Competing interests
None declared.
Data availability statement
The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.
Creative Commons license
Copyright © 2022 Shaw et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Shaw, K., Ketteridge, M., Li, L. Comparison of DFT Basis Sets for Organic Dyes [not peer reviewed]. Peeref 2022 (poster).
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